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| SMILES: | OC1CC\C(=C/CCC2(C(c3ccc(C1)cc3C(=O)[O-])CCC2C(\C=C/C(C)C)C)C )\C |
| InChI: | InChI=1/C29H42O3/c1-19(2)8-10-21(4)26-14-15-27-24-13-11-22(18-25(24)28(31)32)17-23(30)12-9-20(3)7-6-16-29(26,27)5/h7-8,10-11,13,18-19,21,23,26-27,30H,6,9,12,14-17H2,1-5H3,(H,31,32)/p-1/b10-8-,20-7+/t21-,23-,26+,27+,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=124.254 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.644 g/mol | logS: -9.11822 | SlogP: 5.82197 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.175089 | Sterimol/B1: 2.274 | Sterimol/B2: 4.13248 | Sterimol/B3: 6.60346 | |||
| Sterimol/B4: 7.01466 | Sterimol/L: 16.7723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.006 | Positive charged surface: 441.509 | Negative charged surface: 220.497 | Volume: 475.875 | |||
| Hydrophobic surface: 505.621 | Hydrophilic surface: 156.385 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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